Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2020-11-01 17:49:57 UTC |
---|
Update Date | 2022-03-07 03:18:20 UTC |
---|
HMDB ID | HMDB0240694 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Methylpyrogallol sulfate 3 |
---|
Description | Methylpyrogallol sulfate 3, also known as 2-methoxyresorcinol monosulfate, belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Methylpyrogallol sulfate 3 is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Methylpyrogallol sulfate 3. |
---|
Structure | COC1=C(O)C=CC=C1OS(O)(=O)=O InChI=1S/C7H8O6S/c1-12-7-5(8)3-2-4-6(7)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11) |
---|
Synonyms | Value | Source |
---|
2-Methoxyresorcinol monosulfate | ChEBI | 2-Methylpyrogallol 1-O-sulfate | ChEBI | 2-Methylpyrogallol 1-sulfate | ChEBI | 2-Methylpyrogallol monosulfate | ChEBI | 2-Methylpyrogallol sulfate | ChEBI | 2-Methoxyresorcinol monosulfuric acid | Generator | 2-Methoxyresorcinol monosulphate | Generator | 2-Methoxyresorcinol monosulphuric acid | Generator | 2-Methylpyrogallol 1-O-sulfuric acid | Generator | 2-Methylpyrogallol 1-O-sulphate | Generator | 2-Methylpyrogallol 1-O-sulphuric acid | Generator | 2-Methylpyrogallol 1-sulfuric acid | Generator | 2-Methylpyrogallol 1-sulphate | Generator | 2-Methylpyrogallol 1-sulphuric acid | Generator | 2-Methylpyrogallol monosulfuric acid | Generator | 2-Methylpyrogallol monosulphate | Generator | 2-Methylpyrogallol monosulphuric acid | Generator | 2-Methylpyrogallol sulfuric acid | Generator | 2-Methylpyrogallol sulphate | Generator | 2-Methylpyrogallol sulphuric acid | Generator | Methylpyrogallol sulfuric acid 3 | Generator | Methylpyrogallol sulphate 3 | Generator | Methylpyrogallol sulphuric acid 3 | Generator | 2-Methyl-pyrogallol-1-O-sulfate | HMDB | 2-Methyl-pyrogallol-1-O-sulfuric acid | HMDB | 2-Methyl-pyrogallol-1-O-sulphuric acid | HMDB |
|
---|
Chemical Formula | C7H8O6S |
---|
Average Molecular Weight | 220.2 |
---|
Monoisotopic Molecular Weight | 220.004159152 |
---|
IUPAC Name | (3-hydroxy-2-methoxyphenyl)oxidanesulfonic acid |
---|
Traditional Name | (3-hydroxy-2-methoxyphenyl)oxidanesulfonic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=C(O)C=CC=C1OS(O)(=O)=O |
---|
InChI Identifier | InChI=1S/C7H8O6S/c1-12-7-5(8)3-2-4-6(7)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11) |
---|
InChI Key | ARLAWMCEVZUXEY-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Organic sulfuric acids and derivatives |
---|
Sub Class | Arylsulfates |
---|
Direct Parent | Phenylsulfates |
---|
Alternative Parents | |
---|
Substituents | - Phenylsulfate
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Ether
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Methylpyrogallol sulfate 3,1TMS,isomer #1 | COC1=C(O[Si](C)(C)C)C=CC=C1OS(=O)(=O)O | 1890.5 | Semi standard non polar | 33892256 | Methylpyrogallol sulfate 3,1TMS,isomer #2 | COC1=C(O)C=CC=C1OS(=O)(=O)O[Si](C)(C)C | 1797.9 | Semi standard non polar | 33892256 | Methylpyrogallol sulfate 3,2TMS,isomer #1 | COC1=C(O[Si](C)(C)C)C=CC=C1OS(=O)(=O)O[Si](C)(C)C | 1851.0 | Semi standard non polar | 33892256 | Methylpyrogallol sulfate 3,2TMS,isomer #1 | COC1=C(O[Si](C)(C)C)C=CC=C1OS(=O)(=O)O[Si](C)(C)C | 1978.3 | Standard non polar | 33892256 | Methylpyrogallol sulfate 3,2TMS,isomer #1 | COC1=C(O[Si](C)(C)C)C=CC=C1OS(=O)(=O)O[Si](C)(C)C | 2533.6 | Standard polar | 33892256 | Methylpyrogallol sulfate 3,1TBDMS,isomer #1 | COC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1OS(=O)(=O)O | 2137.0 | Semi standard non polar | 33892256 | Methylpyrogallol sulfate 3,1TBDMS,isomer #2 | COC1=C(O)C=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2079.4 | Semi standard non polar | 33892256 | Methylpyrogallol sulfate 3,2TBDMS,isomer #1 | COC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2331.3 | Semi standard non polar | 33892256 | Methylpyrogallol sulfate 3,2TBDMS,isomer #1 | COC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2504.7 | Standard non polar | 33892256 | Methylpyrogallol sulfate 3,2TBDMS,isomer #1 | COC1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 2661.8 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 2-methylpyrogallol 1-sulfate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 3 10V, Positive-QTOF | splash10-00di-0090000000-6376cab9627754003c6e | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 3 20V, Positive-QTOF | splash10-0fkc-2970000000-382b2059116434d92336 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 3 40V, Positive-QTOF | splash10-00nu-9100000000-7473b2e637c8df14fdaf | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 3 10V, Negative-QTOF | splash10-014i-0090000000-adcee8e5ec28a1215fd4 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 3 20V, Negative-QTOF | splash10-00ri-2940000000-2b3895cfceba5e8d0a84 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 3 40V, Negative-QTOF | splash10-00di-7900000000-7639424d4332ca359e06 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 3 10V, Negative-QTOF | splash10-014i-0090000000-1f461dd14050b497de35 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 3 20V, Negative-QTOF | splash10-0002-9010000000-85e4b513f99add6bf6eb | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 3 40V, Negative-QTOF | splash10-0002-9200000000-923f67d013a0548e3d36 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 3 10V, Positive-QTOF | splash10-00di-0390000000-d910cc1c5e8c0bc680d4 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 3 20V, Positive-QTOF | splash10-002o-0900000000-070ac6a25fbd55ee05b4 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylpyrogallol sulfate 3 40V, Positive-QTOF | splash10-000l-9500000000-731826d6ac54d5ebadd9 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
|
---|